GENERAL INFO

Title: 000136285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 F 2 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -498.301694755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4327 -0.4938 -0.0016 2.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0756 -65.5597 -68.6520 -0.1738 -0.0051 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -498.301700556 Eh
Zero-point correction 0.088662 Eh
Thermal correction to Energy 0.097817 Eh
Thermal correction to Enthalpy 0.098761 Eh
Thermal correction to Gibbs Free Energy 0.053543 Eh
Sum of electronic and zero-point Energies -498.213039 Eh
Sum of electronic and thermal Energies -498.203883 Eh
Sum of electronic and thermal Enthalpies -498.202939 Eh
Sum of electronic and thermal Free Energies -498.248158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3561 2.0791 0.0011 2.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8213 -62.7834 -68.6517 0.5875 0.0005 0.0028

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